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Tm2Al3Cu

Alexandria ALEX

Alex-ID: agm017388145 · Space group: Fmmm (#69)

Basic Information

Formula
Tm2Al3Cu
Alex-ID
agm017388145
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
238.79
ų
Cell a
8.8943
Å
Cell b
8.4571
Å
Cell c
5.6487
Å
α angle
75.25
°
β angle
66.86
°
γ angle
37.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Al3Cu
Tm
4.00 · 33.3%
Al
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.4304
eV/atom
Corrected total energy
-53.8437
eV
Raw total energy
-53.8437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
7.1408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1816_spg12

Decomposition

TmAlCu TmAl2

Computed at

2025-04-13 12:24:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017388145).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017388145
data_agm017388145
_cell_length_a     8.89430
_cell_length_b     8.45714
_cell_length_c     5.64868
_cell_angle_alpha  75.25202
_cell_angle_beta   66.85656
_cell_angle_gamma  37.89142
_cell_volume       238.78992
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.25000 0.25000 0.25000 1.00000
  Tm2 Tm 0.25238 0.74762 0.74762 1.00000
  Tm3 Tm 0.75000 0.75000 0.75000 1.00000
  Tm4 Tm 0.74762 0.25238 0.25238 1.00000
  Al1 Al 0.82966 0.34122 0.65878 1.00000
  Al2 Al 0.65878 0.17034 0.82966 1.00000
  Al3 Al 0.17034 0.65878 0.34122 1.00000
  Al4 Al 0.34122 0.82966 0.17034 1.00000
  Al5 Al 0.16971 0.16971 0.83029 1.00000
  Al6 Al 0.83029 0.83029 0.16971 1.00000
  Cu1 Cu 0.66742 0.66742 0.33258 1.00000
  Cu2 Cu 0.33258 0.33258 0.66742 1.00000
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